Geometry & MOs

Info

ID:	125172
PubChem CID:	50913100
Reduced:	SO2N4C25H40 (1)
Stoich.:	AB2C4D25E40 (1)
Weight, g/mol:	442.183875
ΔH_f, kcal/mol:	-71.25
Dipole, Da:	5.67
IP(EA), eV:	-8.39(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)propan-2-yl]isoquinoline-4-sulfonamide

Drug info:

PubChemData

Smile

CCCCCCCCC[C@H](CN1CCN(CC1)C)NS(=O)(=O)C2=CN=CC3=CC=CC=C32

DOS

IR

Vibrations